2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-{2-methyl-5-[3-(trifluoromethyl)benzamido]phenyl}-1,3-thiazole-5-carboxamide

2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-{2-methyl-5-[3-(trifluoromethyl)benzamido]phenyl}-1,3-thiazole-5-carboxamide

CAS: 903564-48-7

Formula: C30H31F3N8O3S

SMILES: CC1=NC(=CC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC(NC(=O)C3=CC(=CC=C3)C(F)(F)F)=C2)=N1)N1CCN(CCO)CC1

IUPAC: 2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-N-{2-methyl-5-[3-(trifluoromethyl)benzamido]phenyl}-1,3-thiazole-5-carboxamide

InChI: InChI=1S/C30H31F3N8O3S/c1-18-6-7-22(37-27(43)20-4-3-5-21(14-20)30(31,32)33)15-23(18)38-28(44)24-17-34-29(45-24)39-25-16-26(36-19(2)35-25)41-10-8-40(9-11-41)12-13-42/h3-7,14-17,42H,8-13H2,1-2H3,(H,37,43)(H,38,44)(H,34,35,36,39)

Composition: C (56.24%), H (4.88%), F (8.90%), N (17.49%), O (7.49%), S (5.00%)

Molar Mass: 640.69

Atom Count: 76

Heavy Atom Count: 45

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	640.219192553
Formal Charge	0
FSP3	0.3
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	4
InChIKey	ANEBQUSWQAQFQB-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	169.78
Topological Polar Surface Area	135.61
Polarizability	60.56
Ring Count	5
Rotatable Bond Count	10

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